2026-10-14T15:59:30Zhttps://www.radar-service.eu/oai/OAIHandler10.48606/fTBvhsaGfoDmhOTV2026-04-24T07:43:40Z
https://dx.doi.org/10.48606/fTBvhsaGfoDmhOTV
Steuer, Jakob
Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch
University of Konstanz
2024
Chemistry
dataset
Simulation Setup Files, Simulation Data, Jupyter Notebook
Dataset
Molecular Dynamics Simulations
Other
info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/4.0/legalcode
Sinn, Malte
Eble, Franziska
Rütschlin, Sina
Böttcher, Thomas
Hartig, Jörg S.
Peter, Christine
The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML) algorithms and contains the following directories and data: 1. simulation_data: Molecular Dynamics (MD) simulation trajectory data to replicate the analysis presented in the associated publication. 2. processed_data: Python code, a Python coding environment file, and a processed data file to replicate the dimensionality reduction and clustering workflow used in the associated publication. 3. sim_prep_example: Setup data and force field files to replicate the corresponding MD simulation data. See the README file for a more detailed description of content and technical instructions for this dataset.
RNA
Riboswitch
Guanidinium
MD Simulation
Molecular Dynamics
Ligand Binding
in vivo study
Machine Learning
Clustering
Dimensionality Reduction
Sinn, Malte
Eble, Franziska
Rütschlin, Sina
Böttcher, Thomas
Hartig, Jörg S.
Peter, Christine
eng
10.1093/nargab/lqae132
https://ror.org/018mejw64
(KoRS-CB)
application/x-tar